1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

• ChemBase编号: 718433
• 分子式: C17H24N8O
• 平均质量: 356.42546
• 单一同位素质量: 356.20730743
• SMILES: c1(n(c(nn1)C1CCN(Cc2nnc(o2)CC)CC1)C)Cn1nccc1
• Canonical SMILES: CCc1nnc(o1)CN1CCC(CC1)c1nnc(n1C)Cn1cccn1
• InChI: InChI=1S/C17H24N8O/c1-3-15-20-21-16(26-15)12-24-9-5-13(6-10-24)17-22-19-14(23(17)2)11-25-8-4-7-18-25/h4,7-8,13H,3,5-6,9-12H2,1-2H3
• InChIKey: DTUZPOBYEKUDBZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine
• IUPAC传统名: 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[4-methyl-5-(pyrazol-1-ylmethyl)-1,2,4-triazol-3-yl]piperidine
• 别名: 1-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-4-[4-methyl-5-(1H-pyrazol-1-ylmethyl)-4H-1,2,4-triazol-3-yl]piperidine

理论计算性质

JChem

• 质子受体: 6
• 质子供体: 0
• LogD (pH = 5.5): -1.8140339
• LogD (pH = 7.4): -0.5527295
• Log P: -0.44412974
• 摩尔折射率: 111.0685 cm^3
• 极化性: 36.317196 Å^3
• 极化表面积: 90.69 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 7
• 质子供体: 0
• Log P: 0.55
• LOG S: -1.26
• 极化表面积: 90.69 Å^2
• 可自由旋转的化学键: 6